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Ac-Aib-Arg-Thr-NH2

E3L008179
Internal ID: BDB008179
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB008179/BDB008179.sdf
Basic Properties
Compound ID
E3L008179
Internal ID
BDB008179
Molecular formula
C16H31N7O5
Molecular weight
401.468000
Exact mass
401.238667
XLogP
-2.9999
TPSA
212.5200
HBA / HBD
6 / 8
Rotatable bonds
11
Heavy atoms / rings
28 / 0
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
PJSGKVNUZDGMHI-MIMYLULJSA-N
SMILES
CC(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
Aliases
BDBM200688 (preferred) Ac-Aib-Arg-Thr-NH2 (source_name) BDBM200688 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM200688 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200688 Open - 10.7270/Q27943GX
PubChem CID54765823 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008179/BDB008179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008179/BDB008179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008179/BDB008179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008179/BDB008179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008179/BDB008179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM200688 IC50 <1000 nM Uncertain DOI: 10.7270/Q27943GX 1